Tb3Sm(Lu4Bi3)4

高熵材料 HEA

MP-ID: mp-3293687 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Tb3Sm(Lu4Bi3)4

MP-ID

mp-3293687

Elements

Sites

Density

11.0009

g/cm³

Volume

895.77

Å³

Cell a

8.1227

Cell b

9.2881

Cell c

11.8732

α Angle

90.00

β Angle

89.96

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.10	7.3156	1.8	(0,1,1)
13.20	6.7062	1.6	(1,0,1)
13.21	6.7019	1.1	(1,0,-1)
14.92	5.9366	4.1	(0,0,2)
19.11	4.6440	2.4	(0,2,0)
21.88	4.0614	4.1	(2,0,0)
23.14	3.8436	4.2	(2,0,1)
23.15	3.8419	4.4	(2,0,-1)
23.30	3.8179	9.2	(1,2,1)
23.30	3.8172	9.0	(1,2,-1)
23.91	3.7212	4.6	(2,1,0)
24.33	3.6578	7.3	(0,2,2)
24.45	3.6410	1.7	(0,1,3)
25.02	3.5589	19.8	(1,0,3)
25.04	3.5569	19.6	(1,0,-3)
26.72	3.3358	1.7	(1,2,2)
26.73	3.3347	2.0	(1,2,-2)
26.83	3.3233	1.5	(1,1,3)
26.84	3.3217	1.6	(1,1,-3)
29.82	2.9959	14.6	(0,3,1)
30.11	2.9683	19.6	(0,0,4)
30.18	2.9610	96.5	(2,2,1)
30.19	2.9603	100.0	(2,2,-1)
31.55	2.8355	41.2	(2,0,3)

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Energy Properties

Formation Energy/atom

-0.73895

eV/atom

Energy/atom

-45.57387

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-45.5739

eV/atom

Volume/atom

27.99

Å³

c/a Ratio

1.4617

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0153

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Lu · 0.500

Element Family

Lanthanide

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0446

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6849

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.537%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3811

smaller = more stable mixing

VEC

3.906

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7535

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkih

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293687

Reference Citation

The crystal structure and related material properties of Tb3Sm(Lu4Bi3)4 were obtained from the Materials Project database (MP-ID: mp-3293687, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Tb3Sm(Lu4Bi3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.12270269
_cell_length_b   9.28807735
_cell_length_c   11.87323414
_cell_angle_alpha   90.00000000
_cell_angle_beta   89.96036634
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3Sm(Lu4Bi3)4
_chemical_formula_sum   'Tb3 Sm1 Lu16 Bi12'
_cell_volume   895.76751612
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Tb  Tb0  1  0.81826607  0.25000000  0.28333918  1.0
  Tb  Tb1  1  0.68180082  0.75000000  0.78408079  1.0
  Tb  Tb2  1  0.18240307  0.75000000  0.71616937  1.0
  Sm  Sm3  1  0.31863594  0.25000000  0.21674666  1.0
  Lu  Lu4  1  0.35495333  0.75000000  0.21785974  1.0
  Lu  Lu5  1  0.85521255  0.75000000  0.28243105  1.0
  Lu  Lu6  1  0.64490353  0.25000000  0.78136940  1.0
  Lu  Lu7  1  0.14454288  0.25000000  0.71810944  1.0
  Lu  Lu8  1  0.69010171  0.56764195  0.06226882  1.0
  Lu  Lu9  1  0.19088600  0.93235993  0.43796954  1.0
  Lu  Lu10  1  0.31004453  0.06752781  0.93767594  1.0
  Lu  Lu11  1  0.80851431  0.43264453  0.56228477  1.0
  Lu  Lu12  1  0.31004453  0.43247219  0.93767594  1.0
  Lu  Lu13  1  0.80851431  0.06735547  0.56228477  1.0
  Lu  Lu14  1  0.69010171  0.93235805  0.06226882  1.0
  Lu  Lu15  1  0.19088600  0.56764007  0.43796954  1.0
  Lu  Lu16  1  0.47854360  0.25000000  0.48944204  1.0
  Lu  Lu17  1  0.97997835  0.25000000  0.00990195  1.0
  Lu  Lu18  1  0.52081624  0.75000000  0.51101872  1.0
  Lu  Lu19  1  0.02033397  0.75000000  0.98903171  1.0
  Bi  Bi20  1  0.40011745  0.75000000  0.96150065  1.0
  Bi  Bi21  1  0.90111710  0.75000000  0.53894653  1.0
  Bi  Bi22  1  0.60145619  0.25000000  0.03678748  1.0
  Bi  Bi23  1  0.09756265  0.25000000  0.46219583  1.0
  Bi  Bi24  1  0.56809727  0.99277352  0.32898770  1.0
  Bi  Bi25  1  0.06399630  0.50687476  0.17174207  1.0
  Bi  Bi26  1  0.43374086  0.49381294  0.67214083  1.0
  Bi  Bi27  1  0.93429864  0.00567354  0.82746256  1.0
  Bi  Bi28  1  0.43374086  0.00618706  0.67214083  1.0
  Bi  Bi29  1  0.93429864  0.49432646  0.82746256  1.0
  Bi  Bi30  1  0.56809727  0.50722648  0.32898770  1.0
  Bi  Bi31  1  0.06399630  0.99312524  0.17174207  1.0

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